2-{5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 732406
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(C(=O)N2C(c3nc(no3)C)CCCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H19N5O3/c1-11-19-17(26-22-11)15-7-4-5-9-23(15)18(25)14-10-13(20-21-14)12-6-2-3-8-16(12)24/h2-3,6,8,10,15,24H,4-5,7,9H2,1H3,(H,20,21)
• InChIKey: DTVVSPVGSOHBJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 2-{5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 2-(5-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.79834
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3638937
• LogD (pH = 7.4): 2.3472748
• Log P: 2.3641183
• 摩尔折射率: 96.3072 cm^3
• 极化性: 36.497852 Å^3
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.67
• LOG S: -1.93
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 3